119 #include "./base/base_uses.f90"
125 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'environment'
146 SUBROUTINE cp2k_init(para_env, output_unit, globenv, input_file_name, wdir)
148 TYPE(mp_para_env_type),
POINTER :: para_env
149 INTEGER :: output_unit
150 TYPE(global_environment_type),
POINTER :: globenv
151 CHARACTER(LEN=*) :: input_file_name
152 CHARACTER(LEN=*),
OPTIONAL :: wdir
154 CHARACTER(LEN=10*default_string_length) :: cp_flags
155 INTEGER :: i, ilen, my_output_unit
156 TYPE(cp_logger_type),
POINTER :: logger
166 IF (para_env%is_source())
THEN
167 my_output_unit = output_unit
173 default_global_unit_nr=output_unit, &
174 close_global_unit_on_dealloc=.false.)
184 IF (my_output_unit > 0)
THEN
185 WRITE (unit=my_output_unit, fmt=
"(/,T2,A,T31,A50)") &
187 WRITE (unit=my_output_unit, fmt=
"(T2,A,T41,A40)") &
188 "CP2K| source code revision number:", &
191 ilen = len_trim(cp_flags)
192 WRITE (unit=my_output_unit, fmt=
"(T2,A)") &
193 "CP2K| "//cp_flags(1:73)
195 DO i = 0, (ilen - 75)/61
196 WRITE (unit=my_output_unit, fmt=
"(T2,A)") &
197 "CP2K| "//trim(cp_flags(74 + i*61:min(74 + (i + 1)*61, ilen)))
200 WRITE (unit=my_output_unit, fmt=
"(T2,A,T41,A40)") &
201 "CP2K| is freely available from ", &
203 WRITE (unit=my_output_unit, fmt=
"(T2,A,T31,A50)") &
204 "CP2K| Program compiled at", &
206 WRITE (unit=my_output_unit, fmt=
"(T2,A,T31,A50)") &
207 "CP2K| Program compiled on", &
209 WRITE (unit=my_output_unit, fmt=
"(T2,A,T31,A50)") &
210 "CP2K| Program compiled for", &
212 WRITE (unit=my_output_unit, fmt=
"(T2,A,T31,A50)") &
213 "CP2K| Data directory path", &
215 WRITE (unit=my_output_unit, fmt=
"(T2,A,T31,A50)") &
216 "CP2K| Input file name", &
217 adjustr(trim(input_file_name))
218 FLUSH (my_output_unit)
221 #if defined(__FAST_MATH__)
222 CALL cp_warn(__location__, &
223 "During compilation one of the following flags was active:"// &
224 " `-ffast-math` (GCC)"// &
225 " `-hfpN` (Cray, N > 0, default N=2)"// &
226 " This can lead to wrong results and numerical instabilities"// &
227 " and is therefore no longer supported.")
229 #if !defined(__FORCE_USE_FAST_MATH)
230 #error "-ffast-math (GCC) or -hfpN (N>0, Cray) can lead to wrong results and numerical instabilities and are therefore no longer supported"
235 #error "Please do not build CP2K with NDEBUG. There is no performance advantage and asserts will save your neck."
245 SUBROUTINE echo_all_hosts(para_env, output_unit)
246 TYPE(mp_para_env_type),
POINTER :: para_env
247 INTEGER :: output_unit
249 CHARACTER(LEN=default_string_length) :: string
251 INTEGER,
ALLOCATABLE,
DIMENSION(:) :: all_pid
252 INTEGER,
ALLOCATABLE,
DIMENSION(:, :) :: all_host
256 ALLOCATE (all_pid(para_env%num_pe))
258 all_pid(para_env%mepos + 1) =
r_pid
260 CALL para_env%sum(all_pid)
261 ALLOCATE (all_host(30, para_env%num_pe))
264 CALL para_env%sum(all_host)
265 IF (output_unit > 0)
THEN
267 WRITE (unit=output_unit, fmt=
"(T2,A)")
""
268 DO ipe = 1, para_env%num_pe
270 WRITE (unit=output_unit, fmt=
"(T2,A,T63,I8,T71,I10)") &
272 " has created rank and process ", ipe - 1, all_pid(ipe)
274 WRITE (unit=output_unit, fmt=
"(T2,A)")
""
277 DEALLOCATE (all_host)
279 END SUBROUTINE echo_all_hosts
286 SUBROUTINE echo_all_process_host(para_env, output_unit)
287 TYPE(mp_para_env_type),
POINTER :: para_env
288 INTEGER :: output_unit
290 CHARACTER(LEN=default_string_length) :: string, string_sec
291 INTEGER :: ipe, jpe, nr_occu
292 INTEGER,
ALLOCATABLE,
DIMENSION(:) :: all_pid
293 INTEGER,
ALLOCATABLE,
DIMENSION(:, :) :: all_host
295 ALLOCATE (all_host(30, para_env%num_pe))
300 CALL para_env%sum(all_host)
303 IF (output_unit > 0)
THEN
304 ALLOCATE (all_pid(para_env%num_pe))
307 WRITE (unit=output_unit, fmt=
"(T2,A)")
""
308 DO ipe = 1, para_env%num_pe
310 IF (all_pid(ipe) .NE. -1)
THEN
312 DO jpe = 1, para_env%num_pe
314 IF (string .EQ. string_sec)
THEN
315 nr_occu = nr_occu + 1
319 WRITE (unit=output_unit, fmt=
"(T2,A,T63,I8,A)") &
321 " is running ", nr_occu,
" processes"
322 WRITE (unit=output_unit, fmt=
"(T2,A)")
""
329 DEALLOCATE (all_host)
331 END SUBROUTINE echo_all_process_host
348 TYPE(section_vals_type),
POINTER :: root_section
349 TYPE(mp_para_env_type),
POINTER :: para_env
350 TYPE(global_environment_type),
POINTER :: globenv
352 CHARACTER(LEN=3*default_string_length) :: message
353 CHARACTER(len=default_string_length) :: c_val
355 TYPE(cp_logger_type),
POINTER :: logger
364 IF (c_val /=
"")
THEN
366 local_filename=trim(c_val)//
"_localLog")
371 IF (index(c_val(:len_trim(c_val)),
" ") > 0)
THEN
372 message =
"Project name <"//trim(c_val)// &
373 "> contains spaces which will be replaced with underscores"
374 cpwarn(trim(message))
375 DO i = 1, len_trim(c_val)
377 IF (c_val(i:i) ==
" ") c_val(i:i) =
"_"
381 IF (c_val /=
"")
THEN
382 CALL cp_logger_set(logger, local_filename=trim(c_val)//
"_localLog")
384 logger%iter_info%project_name = c_val
386 CALL section_vals_val_get(root_section,
"GLOBAL%PRINT_LEVEL", i_val=logger%iter_info%print_level)
389 CALL read_cp2k_section(root_section, para_env, globenv)
395 "GLOBAL%PRINT/BASIC_DATA_TYPES")
401 "GLOBAL%PRINT/PHYSCON")
417 TYPE(section_vals_type),
POINTER :: root_section
418 TYPE(mp_para_env_type),
POINTER :: para_env
419 TYPE(global_environment_type),
POINTER :: globenv
422 INTEGER,
DIMENSION(:),
POINTER :: seed_vals
423 REAL(kind=
dp),
DIMENSION(3, 2) :: initial_seed
424 TYPE(cp_logger_type),
POINTER :: logger
438 "GLOBAL%PRINT/RNG_MATRICES")
443 IF (
SIZE(seed_vals) == 1)
THEN
444 initial_seed(:, :) = real(seed_vals(1), kind=
dp)
445 ELSE IF (
SIZE(seed_vals) == 6)
THEN
446 initial_seed(1:3, 1:2) = reshape(real(seed_vals(:), kind=
dp), (/3, 2/))
448 cpabort(
"Supply exactly 1 or 6 arguments for SEED in &GLOBAL only!")
451 globenv%gaussian_rng_stream = rng_stream_type( &
452 name=
"Global Gaussian random numbers", &
455 extended_precision=.true.)
464 "GLOBAL%PRINT/RNG_CHECK")
469 CALL globenv%gaussian_rng_stream%write(iw, write_all=.true.)
472 "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG")
500 SUBROUTINE read_global_section(root_section, para_env, globenv)
502 TYPE(section_vals_type),
POINTER :: root_section
503 TYPE(mp_para_env_type),
POINTER :: para_env
504 TYPE(global_environment_type),
POINTER :: globenv
506 CHARACTER(LEN=6),
PARAMETER :: start_section_label =
"GLOBAL"
508 CHARACTER(len=13) :: omp_stacksize, tracing_string
509 CHARACTER(len=6) :: print_level_string
510 CHARACTER(len=default_path_length) :: basis_set_file_name, coord_file_name, &
511 mm_potential_file_name, &
513 CHARACTER(LEN=default_string_length) :: env_num, model_name, project_name
514 CHARACTER(LEN=default_string_length), &
515 DIMENSION(:),
POINTER :: trace_routines
516 INTEGER :: cpuid, cpuid_static, i_dgemm, i_diag, i_fft, i_grid_backend, iforce_eval, &
517 method_name_id, n_rep_val, nforce_eval, num_threads, output_unit, print_level, trace_max, &
519 INTEGER(kind=int_8) :: buffers, buffers_avr, buffers_max, buffers_min, cached, cached_avr, &
520 cached_max, cached_min, memfree, memfree_avr, memfree_max, memfree_min, memlikelyfree, &
521 memlikelyfree_avr, memlikelyfree_max, memlikelyfree_min, memtotal, memtotal_avr, &
522 memtotal_max, memtotal_min, slab, slab_avr, slab_max, slab_min, sreclaimable, &
523 sreclaimable_avr, sreclaimable_max, sreclaimable_min
524 INTEGER,
DIMENSION(:),
POINTER :: i_force_eval
525 LOGICAL :: ata, do_echo_all_hosts, efl, explicit, &
526 flag, report_maxloc, trace, &
528 TYPE(cp_logger_type),
POINTER :: logger
529 TYPE(enumeration_type),
POINTER :: enum1, enum2
530 TYPE(keyword_type),
POINTER :: keyword
531 TYPE(section_type),
POINTER :: section
532 TYPE(section_vals_type),
POINTER :: dft_section, force_env_sections, &
533 global_section, qmmm_section, &
536 NULLIFY (dft_section, global_section, i_force_eval)
552 IF (unit_nr > 0) globenv%elpa_print = .true.
558 CALL section_vals_val_get(global_section,
"FFT_POOL_SCRATCH_LIMIT", i_val=globenv%fft_pool_scratch_limit)
561 CALL section_vals_val_get(global_section,
"FFTW_WISDOM_FILE_NAME", c_val=globenv%fftw_wisdom_file_name)
564 walltime=globenv%cp2k_target_time)
572 NULLIFY (trace_routines)
578 do_echo_all_hosts = do_echo_all_hosts .OR. report_maxloc
584 CALL fm_setup(global_section)
585 CALL fm_diag_rules_setup(global_section)
586 CALL dgemm_setup(global_section)
588 IF (trace .AND. (.NOT. trace_master .OR. para_env%mepos == 0))
THEN
590 IF (logger%para_env%is_source() .OR. .NOT. trace_master) &
592 WRITE (tracing_string,
"(I6.6,A1,I6.6)") para_env%mepos,
":", para_env%num_pe
593 IF (
ASSOCIATED(trace_routines))
THEN
604 globenv%diag_library =
"ScaLAPACK"
606 globenv%diag_library =
"ELPA"
609 globenv%diag_library =
"cuSOLVER"
611 globenv%diag_library =
"DLAF"
614 cpabort(
"Unknown diagonalization library specified")
619 globenv%default_fft_library =
"FFTSG"
621 globenv%default_fft_library =
"FFTW3"
624 cpabort(
"Unknown FFT library specified")
627 SELECT CASE (i_dgemm)
629 globenv%default_dgemm_library =
"SPLA"
631 globenv%default_dgemm_library =
"BLAS"
633 cpabort(
"Unknown DGEMM library specified")
636 IF (globenv%run_type_id == 0)
THEN
637 SELECT CASE (globenv%prog_name_id)
641 IF (nforce_eval /= 1)
THEN
647 SELECT CASE (method_name_id)
662 cpabort(
"FARMING program supports only NONE as run type")
665 IF (globenv%prog_name_id ==
do_test .AND. globenv%run_type_id /=
none_run) &
666 cpabort(
"TEST program supports only NONE as run type")
668 CALL m_memory_details(memtotal, memfree, buffers, cached, slab, sreclaimable, memlikelyfree)
669 memtotal_avr = memtotal
670 memfree_avr = memfree
671 buffers_avr = buffers
674 sreclaimable_avr = sreclaimable
675 memlikelyfree_avr = memlikelyfree
676 CALL para_env%sum(memtotal_avr); memtotal_avr = memtotal_avr/para_env%num_pe/1024
677 CALL para_env%sum(memfree_avr); memfree_avr = memfree_avr/para_env%num_pe/1024
678 CALL para_env%sum(buffers_avr); buffers_avr = buffers_avr/para_env%num_pe/1024
679 CALL para_env%sum(cached_avr); cached_avr = cached_avr/para_env%num_pe/1024
680 CALL para_env%sum(slab_avr); slab_avr = slab_avr/para_env%num_pe/1024
681 CALL para_env%sum(sreclaimable_avr); sreclaimable_avr = sreclaimable_avr/para_env%num_pe/1024
682 CALL para_env%sum(memlikelyfree_avr); memlikelyfree_avr = memlikelyfree_avr/para_env%num_pe/1024
684 memtotal_min = -memtotal
685 memfree_min = -memfree
686 buffers_min = -buffers
689 sreclaimable_min = -sreclaimable
690 memlikelyfree_min = -memlikelyfree
691 CALL para_env%max(memtotal_min); memtotal_min = -memtotal_min/1024
692 CALL para_env%max(memfree_min); memfree_min = -memfree_min/1024
693 CALL para_env%max(buffers_min); buffers_min = -buffers_min/1024
694 CALL para_env%max(cached_min); cached_min = -cached_min/1024
695 CALL para_env%max(slab_min); slab_min = -slab_min/1024
696 CALL para_env%max(sreclaimable_min); sreclaimable_min = -sreclaimable_min/1024
697 CALL para_env%max(memlikelyfree_min); memlikelyfree_min = -memlikelyfree_min/1024
699 memtotal_max = memtotal
700 memfree_max = memfree
701 buffers_max = buffers
704 sreclaimable_max = sreclaimable
705 memlikelyfree_max = memlikelyfree
706 CALL para_env%max(memtotal_max); memtotal_max = memtotal_max/1024
707 CALL para_env%max(memfree_max); memfree_max = memfree_max/1024
708 CALL para_env%max(buffers_max); buffers_max = buffers_max/1024
709 CALL para_env%max(cached_max); cached_max = cached_max/1024
710 CALL para_env%max(slab_max); slab_max = slab_max/1024
711 CALL para_env%max(sreclaimable_max); sreclaimable_max = sreclaimable_max/1024
712 CALL para_env%max(memlikelyfree_max); memlikelyfree_max = memlikelyfree_max/1024
714 memtotal = memtotal/1024
715 memfree = memfree/1024
716 buffers = buffers/1024
719 sreclaimable = sreclaimable/1024
720 memlikelyfree = memlikelyfree/1024
723 IF (do_echo_all_hosts)
THEN
724 CALL echo_all_hosts(para_env, output_unit)
727 CALL echo_all_process_host(para_env, output_unit)
732 IF (output_unit > 0)
THEN
733 WRITE (unit=output_unit, fmt=*)
734 CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
735 DO iforce_eval = 1, nforce_eval
737 i_rep_section=i_force_eval(iforce_eval))
739 i_rep_section=i_force_eval(iforce_eval))
741 c_val=basis_set_file_name)
743 c_val=potential_file_name)
746 c_val=mm_potential_file_name)
749 i_rep_section=i_force_eval(iforce_eval))
751 coord_file_name =
"__STD_INPUT__"
755 IF (n_rep_val == 1)
THEN
757 c_val=coord_file_name)
762 WRITE (unit=output_unit, fmt=
"(T2,A,T41,A)") &
763 start_section_label//
"| Force Environment number", &
764 adjustr(env_num(:40)), &
765 start_section_label//
"| Basis set file name", &
766 adjustr(basis_set_file_name(:40)), &
767 start_section_label//
"| Potential file name", &
768 adjustr(potential_file_name(:40)), &
769 start_section_label//
"| MM Potential file name", &
770 adjustr(mm_potential_file_name(:40)), &
771 start_section_label//
"| Coordinate file name", &
772 adjustr(coord_file_name(:40))
774 DEALLOCATE (i_force_eval)
776 NULLIFY (enum1, enum2, keyword, section)
783 WRITE (unit=output_unit, fmt=
"(T2,A,T41,A40)") &
784 start_section_label//
"| Method name", &
785 adjustr(trim(
enum_i2c(enum1, globenv%prog_name_id))), &
786 start_section_label//
"| Project name", &
787 adjustr(project_name(:40)), &
788 start_section_label//
"| Run type", &
789 adjustr(trim(
enum_i2c(enum2, globenv%run_type_id))), &
790 start_section_label//
"| FFT library", &
791 adjustr(globenv%default_fft_library(:40)), &
792 start_section_label//
"| Diagonalization library", &
793 adjustr(globenv%diag_library(:40)), &
794 start_section_label//
"| DGEMM library", &
795 adjustr(globenv%default_dgemm_library(:40))
797 IF (globenv%diag_library ==
"ELPA")
THEN
798 WRITE (unit=output_unit, fmt=
"(T2,A,T71,I10)") &
799 start_section_label//
"| Minimum number of eigenvectors for ELPA usage", &
800 globenv%elpa_neigvec_min
803 IF (globenv%diag_library ==
"DLAF")
THEN
804 WRITE (unit=output_unit, fmt=
"(T2,A,T71,I10)") &
805 start_section_label//
"| Minimum number of eigenvectors for DLAF usage", &
806 globenv%dlaf_neigvec_min
809 #if defined(__CHECK_DIAG)
811 IF (globenv%eps_check_diag < 0.0_dp)
THEN
812 WRITE (unit=output_unit, fmt=
"(T2,A,T71,ES10.3)") &
813 start_section_label//
"| Orthonormality check for eigenvectors enabled", &
816 WRITE (unit=output_unit, fmt=
"(T2,A,T71,ES10.3)") &
817 start_section_label//
"| Orthonormality check for eigenvectors enabled", &
818 globenv%eps_check_diag
821 IF (globenv%eps_check_diag < 0.0_dp)
THEN
822 WRITE (unit=output_unit, fmt=
"(T2,A,T73,A)") &
823 start_section_label//
"| Orthonormality check for eigenvectors", &
826 WRITE (unit=output_unit, fmt=
"(T2,A,T71,ES10.3)") &
827 start_section_label//
"| Orthonormality check for eigenvectors enabled", &
828 globenv%eps_check_diag
835 WRITE (unit=output_unit, fmt=
"(T2,A,T72,A)") &
836 start_section_label//
"| Matrix multiplication library",
"ScaLAPACK"
838 WRITE (unit=output_unit, fmt=
"(T2,A,T76,A)") &
839 start_section_label//
"| Matrix multiplication library",
"COSMA"
843 WRITE (unit=output_unit, fmt=
"(T2,A,T80,L1)") &
844 start_section_label//
"| All-to-all communication in single precision", ata
846 WRITE (unit=output_unit, fmt=
"(T2,A,T80,L1)") &
847 start_section_label//
"| FFTs using library dependent lengths", efl
849 SELECT CASE (print_level)
851 print_level_string =
"SILENT"
853 print_level_string =
" LOW"
855 print_level_string =
"MEDIUM"
857 print_level_string =
" HIGH"
859 print_level_string =
" DEBUG"
861 cpabort(
"Unknown print_level")
865 SELECT CASE (i_grid_backend)
867 WRITE (unit=output_unit, fmt=
"(T2,A,T75,A6)") &
868 start_section_label//
"| Grid backend",
"AUTO"
870 WRITE (unit=output_unit, fmt=
"(T2,A,T75,A6)") &
871 start_section_label//
"| Grid backend",
"CPU"
873 WRITE (unit=output_unit, fmt=
"(T2,A,T75,A6)") &
874 start_section_label//
"| Grid backend",
"DGEMM"
876 WRITE (unit=output_unit, fmt=
"(T2,A,T75,A6)") &
877 start_section_label//
"| Grid backend",
"GPU"
879 WRITE (unit=output_unit, fmt=
"(T2,A,T75,A6)") &
880 start_section_label//
"| Grid backend",
"HIP"
882 WRITE (unit=output_unit, fmt=
"(T2,A,T75,A6)") &
883 start_section_label//
"| Grid backend",
"REF"
886 WRITE (unit=output_unit, fmt=
"(T2,A,T75,A6)") &
887 start_section_label//
"| Global print level", print_level_string
888 WRITE (unit=output_unit, fmt=
"(T2,A,T75,L6)") &
889 start_section_label//
"| MPI I/O enabled", flag
890 WRITE (unit=output_unit, fmt=
"(T2,A,T75,I6)") &
891 start_section_label//
"| Total number of message passing processes", &
893 start_section_label//
"| Number of threads for this process", &
895 start_section_label//
"| This output is from process", para_env%mepos
898 WRITE (unit=output_unit, fmt=
"(T2,A,T68,A13)") &
899 start_section_label//
"| Stack size for threads created by OpenMP (OMP_STACKSIZE)", &
900 adjustr(omp_stacksize)
903 WRITE (unit=output_unit, fmt=
"(T2,A,T30,A51)") &
904 start_section_label//
"| CPU model name", adjustr(trim(model_name))
909 IF ((cpuid > 0) .OR. (cpuid_static > 0))
THEN
910 WRITE (unit=output_unit, fmt=
"(T2,A,T75,I6)") &
911 start_section_label//
"| CPUID", cpuid
912 IF (cpuid /= cpuid_static)
THEN
913 WRITE (unit=output_unit, fmt=
"(T2,A,T75,I6)") &
914 start_section_label//
"| Compiled for CPUID", cpuid_static
918 IF (cpuid_static < cpuid)
THEN
920 CALL cp_hint(__location__,
"The compiler target flags ("// &
921 trim(
m_cpuid_name(cpuid_static))//
") used to build this binary cannot exploit "// &
922 "all extensions of this CPU model ("//trim(
m_cpuid_name(cpuid))//
"). "// &
923 "Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).")
926 WRITE (unit=output_unit, fmt=
"()")
927 WRITE (unit=output_unit, fmt=
"(T2,A)")
"MEMORY| system memory details [Kb]"
928 WRITE (unit=output_unit, fmt=
"(T2,A23,4A14)")
"MEMORY| ",
"rank 0",
"min",
"max",
"average"
929 WRITE (unit=output_unit, fmt=
"(T2,A23,4I14)")
"MEMORY| MemTotal ", memtotal, memtotal_min, memtotal_max, memtotal_avr
930 WRITE (unit=output_unit, fmt=
"(T2,A23,4I14)")
"MEMORY| MemFree ", memfree, memfree_min, memfree_max, memfree_avr
931 WRITE (unit=output_unit, fmt=
"(T2,A23,4I14)")
"MEMORY| Buffers ", buffers, buffers_min, buffers_max, buffers_avr
932 WRITE (unit=output_unit, fmt=
"(T2,A23,4I14)")
"MEMORY| Cached ", cached, cached_min, cached_max, cached_avr
933 WRITE (unit=output_unit, fmt=
"(T2,A23,4I14)")
"MEMORY| Slab ", slab, slab_min, slab_max, slab_avr
934 WRITE (unit=output_unit, fmt=
"(T2,A23,4I14)") &
935 "MEMORY| SReclaimable ", sreclaimable, sreclaimable_min, sreclaimable_max, &
937 WRITE (unit=output_unit, fmt=
"(T2,A23,4I14)") &
938 "MEMORY| MemLikelyFree ", memlikelyfree, memlikelyfree_min, memlikelyfree_max, &
940 WRITE (unit=output_unit, fmt=
'()')
947 END SUBROUTINE read_global_section
958 SUBROUTINE read_cp2k_section(root_section, para_env, globenv)
960 TYPE(section_vals_type),
POINTER :: root_section
961 TYPE(mp_para_env_type),
POINTER :: para_env
962 TYPE(global_environment_type),
POINTER :: globenv
964 INTEGER :: output_unit
965 TYPE(cp_logger_type),
POINTER :: logger
966 TYPE(section_vals_type),
POINTER :: global_section
969 CALL read_global_section(root_section, para_env, globenv)
974 CALL fft_setup_library(globenv, global_section)
975 CALL diag_setup_library(globenv)
980 END SUBROUTINE read_cp2k_section
991 SUBROUTINE fft_setup_library(globenv, global_section)
993 TYPE(global_environment_type),
POINTER :: globenv
994 TYPE(section_vals_type),
POINTER :: global_section
996 CHARACTER(LEN=3*default_string_length) :: message
997 COMPLEX(KIND=dp),
DIMENSION(4, 4, 4) :: zz
999 INTEGER,
DIMENSION(3) :: n
1003 zz(:, :, :) = 0.0_dp
1010 IF (globenv%default_fft_library ==
"FFTW3")
THEN
1017 CALL init_fft(fftlib=trim(globenv%default_fft_library), &
1019 fftsg_sizes=.NOT.
section_get_lval(global_section,
"EXTENDED_FFT_LENGTHS"), &
1020 pool_limit=globenv%fft_pool_scratch_limit, &
1021 wisdom_file=globenv%fftw_wisdom_file_name, &
1022 plan_style=globenv%fftw_plan_type)
1025 CALL fft3d(1, n, zz, status=stat)
1028 message =
"FFT library "//trim(globenv%default_fft_library)// &
1029 " is not available. Trying FFT library FFTW3."
1030 cpwarn(trim(message))
1031 globenv%default_fft_library =
"FFTW3"
1032 CALL init_fft(fftlib=trim(globenv%default_fft_library), &
1034 fftsg_sizes=.NOT.
section_get_lval(global_section,
"EXTENDED_FFT_LENGTHS"), &
1035 pool_limit=globenv%fft_pool_scratch_limit, &
1036 wisdom_file=globenv%fftw_wisdom_file_name, &
1037 plan_style=globenv%fftw_plan_type)
1039 CALL fft3d(1, n, zz, status=stat)
1042 message =
"FFT library "//trim(globenv%default_fft_library)// &
1043 " is not available. Trying FFT library FFTSG."
1044 cpwarn(trim(message))
1045 globenv%default_fft_library =
"FFTSG"
1046 CALL init_fft(fftlib=trim(globenv%default_fft_library), &
1048 fftsg_sizes=.NOT.
section_get_lval(global_section,
"EXTENDED_FFT_LENGTHS"), &
1049 pool_limit=globenv%fft_pool_scratch_limit, &
1050 wisdom_file=globenv%fftw_wisdom_file_name, &
1051 plan_style=globenv%fftw_plan_type)
1053 CALL fft3d(1, n, zz, status=stat)
1055 cpabort(
"FFT library FFTSG does not work. No FFT library available.")
1060 END SUBROUTINE fft_setup_library
1068 SUBROUTINE diag_setup_library(globenv)
1069 TYPE(global_environment_type),
POINTER :: globenv
1071 CHARACTER(LEN=3*default_string_length) :: message
1072 LOGICAL :: fallback_applied
1074 CALL diag_init(diag_lib=trim(globenv%diag_library), &
1075 fallback_applied=fallback_applied, &
1076 elpa_kernel=globenv%k_elpa, &
1077 elpa_neigvec_min_input=globenv%elpa_neigvec_min, &
1078 elpa_qr=globenv%elpa_qr, &
1079 elpa_print=globenv%elpa_print, &
1080 elpa_qr_unsafe=globenv%elpa_qr_unsafe, &
1081 dlaf_neigvec_min_input=globenv%dlaf_neigvec_min, &
1082 eps_check_diag_input=globenv%eps_check_diag)
1084 IF (fallback_applied)
THEN
1085 message =
"Diagonalization library "//trim(globenv%diag_library)// &
1086 " is not available. The ScaLAPACK library is used as fallback."
1087 cpwarn(trim(message))
1090 END SUBROUTINE diag_setup_library
1096 SUBROUTINE fm_setup(glob_section)
1097 TYPE(section_vals_type),
POINTER :: glob_section
1099 INTEGER :: multiplication_type, ncb, nrb
1101 TYPE(section_vals_type),
POINTER :: fm_section
1112 i_val=multiplication_type)
1116 END SUBROUTINE fm_setup
1122 SUBROUTINE dgemm_setup(glob_section)
1123 TYPE(section_vals_type),
POINTER :: glob_section
1125 INTEGER :: dgemm_type
1131 END SUBROUTINE dgemm_setup
1139 SUBROUTINE fm_diag_rules_setup(glob_section)
1140 TYPE(section_vals_type),
POINTER :: glob_section
1143 LOGICAL :: elpa_force_redistribute, should_print
1144 TYPE(section_vals_type),
POINTER :: section
1155 END SUBROUTINE fm_diag_rules_setup
1166 TYPE(section_vals_type),
POINTER :: section
1167 CHARACTER(len=*),
INTENT(in) :: keyword_name
1168 REAL(kind=
dp),
INTENT(out) :: walltime
1170 CHARACTER(LEN=1) :: c1, c2
1171 CHARACTER(LEN=100) :: txt
1172 INTEGER :: hours, ierr, minutes, n, seconds
1179 ELSE IF (index(txt,
":") == 0)
THEN
1180 READ (txt(1:n), fmt=*, iostat=ierr) walltime
1181 IF (ierr /= 0) cpabort(
'Could not parse WALLTIME: "'//txt(1:n)//
'"')
1183 READ (txt(1:n), fmt=
"(I2,A1,I2,A1,I2)", iostat=ierr) hours, c1, minutes, c2, seconds
1184 IF (n /= 8 .OR. ierr /= 0 .OR. c1 .NE.
":" .OR. c2 .NE.
":") &
1185 cpabort(
'Could not parse WALLTIME: "'//txt(1:n)//
'"')
1186 walltime = 3600.0_dp*real(hours,
dp) + 60.0_dp*real(minutes,
dp) + real(seconds,
dp)
1209 TYPE(section_vals_type),
POINTER :: root_section
1210 TYPE(mp_para_env_type),
POINTER :: para_env
1211 TYPE(global_environment_type),
POINTER :: globenv
1212 CHARACTER(LEN=*),
OPTIONAL :: wdir
1213 LOGICAL,
INTENT(IN),
OPTIONAL :: q_finalize
1215 CHARACTER(LEN=default_path_length) :: cg_filename
1216 INTEGER :: cg_mode, iw, unit_exit
1217 LOGICAL :: delete_it, do_finalize, report_maxloc, &
1219 REAL(kind=
dp) :: r_timings
1220 TYPE(cp_logger_type),
POINTER :: logger
1226 do_finalize = .true.
1227 IF (
PRESENT(q_finalize)) do_finalize = q_finalize
1231 IF (do_finalize)
THEN
1237 CALL finalize_fft(para_env, globenv%fftw_wisdom_file_name)
1247 "GLOBAL%PROGRAM_RUN_INFO")
1253 WRITE (unit=iw, fmt=
"(/,T2,A)") repeat(
"-", 79)
1254 WRITE (unit=iw, fmt=
"(T2,A,T80,A)")
"-",
"-"
1255 WRITE (unit=iw, fmt=
"(T2,A,T30,A,T80,A)")
"-",
"R E F E R E N C E S",
"-"
1256 WRITE (unit=iw, fmt=
"(T2,A,T80,A)")
"-",
"-"
1257 WRITE (unit=iw, fmt=
"(T2,A)") repeat(
"-", 79)
1259 WRITE (unit=iw, fmt=
"(T2,A)")
""
1260 WRITE (unit=iw, fmt=
"(T2,A)") trim(
cp2k_version)//
", the CP2K developers group ("//trim(
cp2k_year)//
")."
1261 WRITE (unit=iw, fmt=
"(T2,A)")
"CP2K is freely available from "//trim(
cp2k_home)//
" ."
1267 "GLOBAL%REFERENCES")
1269 CALL timestop(globenv%handle)
1274 sort_by_self_time =
section_get_lval(root_section,
"GLOBAL%TIMINGS%SORT_BY_SELF_TIME")
1275 report_maxloc =
section_get_lval(root_section,
"GLOBAL%TIMINGS%REPORT_MAXLOC")
1285 IF (len_trim(cg_filename) == 0) cg_filename = trim(logger%iter_info%project_name)
1287 cg_filename = trim(cg_filename)//
"_"//trim(adjustl(cp_to_string(para_env%mepos)))
1289 WRITE (unit=iw, fmt=
"(T2,3X,A)")
"Writing callgraph to: "//trim(cg_filename)//
".callgraph"
1290 WRITE (unit=iw, fmt=
"()")
1291 WRITE (unit=iw, fmt=
"(T2,A)")
"-------------------------------------------------------------------------------"
1303 IF (para_env%is_source())
THEN
1309 INQUIRE (file=
"EXIT", exist=delete_it)
1311 CALL open_file(file_name=
"EXIT", unit_number=unit_exit)
1312 CALL close_file(unit_number=unit_exit, file_status=
"DELETE")
1316 INQUIRE (file=trim(logger%iter_info%project_name)//
".EXIT", exist=delete_it)
1318 CALL open_file(file_name=trim(logger%iter_info%project_name)//
".EXIT", unit_number=unit_exit)
1319 CALL close_file(unit_number=unit_exit, file_status=
"DELETE")
1324 WRITE (iw,
"(T2,A,I0)")
"The number of warnings for this run is : ",
warning_counter
1326 WRITE (unit=iw, fmt=
"(T2,A)") repeat(
"-", 79)
1334 IF (iw > 0)
FLUSH (iw)
1337 "GLOBAL%PROGRAM_RUN_INFO")
int m_cpuid_static(void)
This routine determines the CPUID according to the given compiler flags (expected to be similar to Fo...
collects all references to literature in CP2K as new algorithms / method are included from literature...
integer, save, public marek2014
integer, save, public frigo2005
some minimal info about CP2K, including its version and license
character(len=default_string_length), public r_host_name
character(len= *), parameter, public cp2k_home
character(len= *), parameter, public compile_host
character(len= *), parameter, public compile_arch
character(len= *), parameter, public compile_revision
character(len= *), parameter, public compile_date
character(len= *), parameter, public cp2k_year
character(len=10 *default_string_length) function, public cp2k_flags()
list all compile time options that influence the capabilities of cp2k. All new flags should be added ...
character(len= *), parameter, public cp2k_version
subroutine, public get_runtime_info()
...
character(len=default_string_length), public r_user_name
Module that contains the routines for error handling.
integer, save, public warning_counter
Utility routines to open and close files. Tracking of preconnections.
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
character(len=default_path_length) function, public get_data_dir()
Returns path of data directory if set, otherwise an empty string.
Auxiliary tools to redistribute cp_fm_type matrices before and after diagonalization....
subroutine, public cp_fm_redistribute_init(a, x, should_print, elpa_force_redistribute)
Initializes the parameters that determine how to calculate the optimal number of CPUs for diagonalizi...
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
real(kind=dp), parameter, public eps_check_diag_default
integer, parameter, public fm_diag_type_cusolver
integer, parameter, public fm_diag_type_dlaf
integer, parameter, public fm_diag_type_scalapack
subroutine, public diag_finalize()
Finalize the diagonalization library.
subroutine, public diag_init(diag_lib, fallback_applied, elpa_kernel, elpa_neigvec_min_input, elpa_qr, elpa_print, elpa_qr_unsafe, dlaf_neigvec_min_input, eps_check_diag_input)
Setup the diagonalization library to be used.
integer, parameter, public fm_diag_type_elpa
represent the structure of a full matrix
subroutine, public cp_fm_struct_config(nrow_block, ncol_block, force_block)
allows to modify the default settings for matrix creation
represent a full matrix distributed on many processors
integer function, public cp_fm_get_mm_type()
...
subroutine, public cp_fm_setup(mult_type)
...
various routines to log and control the output. The idea is that decisions about where to log should ...
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
subroutine, public cp_logger_set(logger, local_filename, global_filename)
sets various attributes of the given logger
subroutine, public cp_rm_default_logger()
the cousin of cp_add_default_logger, decrements the stack, so that the default logger is what it has ...
subroutine, public cp_logger_release(logger)
releases this logger
subroutine, public cp_logger_create(logger, para_env, print_level, default_global_unit_nr, default_local_unit_nr, global_filename, local_filename, close_global_unit_on_dealloc, iter_info, close_local_unit_on_dealloc, suffix, template_logger)
initializes a logger
subroutine, public cp_add_default_logger(logger)
adds a default logger. MUST be called before logging occours
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
subroutine, public cp_mpi_io_set(flag)
Sets flag which determines whether or not to use MPI I/O for I/O routines that have been parallized w...
integer, parameter, public debug_print_level
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
integer, parameter, public low_print_level
integer, parameter, public medium_print_level
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
integer, parameter, public high_print_level
integer, parameter, public silent_print_level
Sets up and terminates the global environment variables.
subroutine, public cp2k_finalize(root_section, para_env, globenv, wdir, q_finalize)
Writes final timings and banner for CP2K.
subroutine, public cp2k_read(root_section, para_env, globenv)
read part of cp2k_init
subroutine, public cp2k_get_walltime(section, keyword_name, walltime)
reads the Walltime also in format HH:MM:SS
subroutine, public cp2k_init(para_env, output_unit, globenv, input_file_name, wdir)
Initializes a CP2K run (setting of the global environment variables)
subroutine, public cp2k_setup(root_section, para_env, globenv)
globenv initializations that need the input and error
Interface for the force calculations.
subroutine, public multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
returns the order of the multiple force_env
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
subroutine, public deallocate_md_ftable()
Deallocate the table of F_n(t) values.
Define type storing the global information of a run. Keep the amount of stored data small....
Fortran API for the grid package, which is written in C.
integer, parameter, public grid_backend_auto
integer, parameter, public grid_backend_gpu
integer, parameter, public grid_backend_hip
integer, parameter, public grid_backend_dgemm
integer, parameter, public grid_backend_cpu
integer, parameter, public grid_backend_ref
Defines the basic variable types.
integer, parameter, public int_8
integer, parameter, public dp
integer, parameter, public default_string_length
integer, parameter, public default_path_length
subroutine, public print_kind_info(iw)
Print informations about the used data types.
subroutine, public local_gemm_set_library(dgemm_library)
...
Machine interface based on Fortran 2003 and POSIX.
logical, save, public flush_should_flush
subroutine, public m_get_omp_stacksize(omp_stacksize)
Retrieve environment variable OMP_STACKSIZE.
integer function, public m_procrun(pid)
Returns if a process is running on the local machine 1 if yes and 0 if not.
pure integer function, public m_cpuid()
Target architecture or instruction set extension according to CPU-check at runtime.
real(kind=dp) function, public m_energy()
returns the energy used since some time in the past. The precise meaning depends on the infrastructur...
subroutine, public m_cpuinfo(model_name)
reads /proc/cpuinfo if it exists (i.e. Linux) to return relevant info
character(len=default_string_length) function, pointer, public m_cpuid_name(cpuid)
Determine name of target architecture for a given CPUID.
subroutine, public m_memory_details(MemTotal, MemFree, Buffers, Cached, Slab, SReclaimable, MemLikelyFree)
get more detailed memory info, all units are bytes. the only 'useful' option is MemLikelyFree which i...
Interface to the message passing library MPI.
logical, save, public mp_collect_timings
Defines all routines to deal with the performance of MPI routines.
subroutine, public rm_mp_perf_env()
...
subroutine, public describe_mp_perf_env(scr)
...
subroutine, public add_mp_perf_env(perf_env)
start and stop the performance indicators for every call to start there has to be (exactly) one call ...
Provides Cartesian and spherical orbital pointers and indices.
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
subroutine, public deallocate_orbital_pointers()
Deallocate the orbital pointers.
Parallel (pseudo)random number generator (RNG) for multiple streams and substreams of random numbers.
subroutine, public check_rng(output_unit, ionode)
...
subroutine, public write_rng_matrices(output_unit)
Write the transformation matrices of the two MRG components (raised to the specified output)
integer, parameter, public gaussian
Definition of physical constants:
subroutine, public write_physcon(output_unit)
Write all basic physical constants used by CP2K to a logical output unit.
provides a uniform framework to add references to CP2K cite and output these
subroutine, public print_all_references(cited_only, sorted, FORMAT, unit, list)
printout of all references in a specific format optionally printing only those that are actually cite...
subroutine, public collect_citations_from_ranks(para_env)
Checks for each reference if any mpi-rank has marked it for citation.
integer, parameter, public print_format_journal
Utilities for string manipulations.
subroutine, public integer_to_string(inumber, string)
Converts an integer number to a string. The WRITE statement will return an error message,...
subroutine, public string_to_ascii(string, nascii)
Convert a string to sequence of integer numbers.
subroutine, public ascii_to_string(nascii, string)
Convert a sequence of integer numbers (ASCII code) to a string. Blanks are inserted for invalid ASCII...
Timing routines for accounting.
integer, parameter, public cost_type_energy
subroutine, public timings_report_callgraph(filename)
Write accumulated callgraph information as cachegrind-file. http://kcachegrind.sourceforge....
integer, parameter, public cost_type_time
subroutine, public timings_report_print(iw, r_timings, sort_by_self_time, cost_type, report_maxloc, para_env)
Print accumulated information on timers.
Timing routines for accounting.
integer, save, public global_timings_level
subroutine, public timings_setup_tracing(trace_max, unit_nr, trace_str, routine_names)
Set routine tracer.
subroutine, public add_timer_env(timer_env)
adds the given timer_env to the top of the stack
subroutine, public rm_timer_env()
removes the current timer env from the stack
character(len=default_string_length), parameter, public root_cp2k_name
Interface for Voronoi Integration and output of BQB files.
subroutine, public finalize_libvori()
Call libvori's finalize if support is compiled in.